#------------------------------------------------------------------------------
#$Date: 2021-10-06 15:57:59 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269648 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/88/7128814.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128814
loop_
_publ_author_name
'Morris, Louis J.'
'Carpentier, Ambre'
'Maron, Laurent'
'Okuda, Jun'
_publ_section_title
;
 Reductive elimination of [AlH₂]⁺ from a cationic
 Ga-Al dihydride.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9454
_journal_page_last               9457
_journal_paper_doi               10.1039/d1cc03706d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C43 H67 Al2 N6), 2(C32 H36 B), C7 H8'
_chemical_formula_sum            'C157 H214 Al4 B2 N12'
_chemical_formula_weight         2398.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-07-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-09 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.05(3)
_cell_angle_beta                 102.03(3)
_cell_angle_gamma                108.20(3)
_cell_formula_units_Z            1
_cell_length_a                   12.130(2)
_cell_length_b                   16.522(3)
_cell_length_c                   20.716(4)
_cell_measurement_reflns_used    69156
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.43
_cell_measurement_theta_min      2.22
_cell_volume                     3791.9(16)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94792
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.134
_diffrn_reflns_theta_min         2.218
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Xenocs Cu microfocus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_correction_T_min  0.2652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       Block
_exptl_crystal_F_000             1302
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00195(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         14496
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10438
_reflns_number_total             14496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03706d2.cif
_cod_data_source_block           4Al
_cod_depositor_comments
'Adding full bibliography for 7128813--7128817.cif.'
_cod_original_cell_volume        3791.8(15)
_cod_database_code               7128814
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.745
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C82-C76
 1.51 with sigma of 0.02
 C76-C77 = C76-C81 = C78-C79
 1.39 with sigma of 0.02
 C77-C78 = C79-C80 = C80-C81
 1.38 with sigma of 0.02
 C76-C78
 2.42 with sigma of 0.04
 C77-C79
 2.39 with sigma of 0.04
 C76-C80
 2.41 with sigma of 0.04
 C78-C80 = C79-C81
 2.4 with sigma of 0.04
 C82-C77 = C82-C81
 2.52 with sigma of 0.04
 C76-C77 \\sim C77-C78 \\sim C78-C79 \\sim C79-C80 \\sim C80-C81 \\sim C81-C76
 with sigma of 0.02
 C76-C80 \\sim C76-C78 \\sim C81-C79 \\sim C77-C81 \\sim C78-C80 \\sim C77-C79
 with sigma of 0.04
 C82-C81 \\sim C82-C77
 with sigma of 0.04
3. Restrained planarity
 C76, C77, C78, C79, C80, C81, C82
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C76, C77, C78, C79, C80, C81, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C76(0.5) C77(0.5) H77(0.5) C78(0.5) H78(0.5) C79(0.5) H79(0.5)
 C80(0.5) H80(0.5) C81(0.5) H81(0.5) C82(0.5) H82A(0.5) H82B(0.5) H82C(0.5)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
7.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C45(H45), C47(H47),
 C49(H49), C53(H53), C55(H55), C57(H57), C61(H61), C63(H63), C65(H65), C69(H69),
  C71(H71), C73(H73), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C82(H82A,H82B,H82C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.52240(4) 0.41991(3) 0.29967(2) 0.03887(12) Uani 1 1 d . . . . .
H H 0.4098(18) 0.4101(13) 0.3259(10) 0.062(6) Uiso 1 1 d . . . . .
Al2 Al 0.53735(4) 0.27786(3) 0.23898(2) 0.04342(13) Uani 1 1 d . . . . .
HA H 0.6599(18) 0.2855(13) 0.2279(10) 0.057(5) Uiso 1 1 d . . . . .
N1 N 0.66278(12) 0.48001(9) 0.37127(6) 0.0416(3) Uani 1 1 d . . . . .
N2 N 0.53927(12) 0.51751(9) 0.25392(6) 0.0396(3) Uani 1 1 d . . . . .
N3 N 0.39088(14) 0.13610(11) 0.30199(8) 0.0539(4) Uani 1 1 d . . . . .
N4 N 0.57648(15) 0.14953(11) 0.33061(8) 0.0547(4) Uani 1 1 d . . . . .
N5 N 0.32576(14) 0.22562(10) 0.11178(7) 0.0520(4) Uani 1 1 d . . . . .
N6 N 0.44622(15) 0.15668(10) 0.10289(7) 0.0543(4) Uani 1 1 d . . . . .
C1 C 0.77938(19) 0.60625(14) 0.46168(9) 0.0609(5) Uani 1 1 d . . . . .
H1A H 0.7357 0.5907 0.4960 0.091 Uiso 1 1 calc R U . . .
H1B H 0.8094 0.6694 0.4657 0.091 Uiso 1 1 calc R U . . .
H1C H 0.8471 0.5850 0.4681 0.091 Uiso 1 1 calc R U . . .
C2 C 0.69584(15) 0.56552(12) 0.39267(8) 0.0472(4) Uani 1 1 d . . . . .
C3 C 0.65758(17) 0.62004(12) 0.35447(9) 0.0498(4) Uani 1 1 d . . . . .
H3 H 0.6864(17) 0.6780(13) 0.3751(10) 0.053(5) Uiso 1 1 d . . . . .
C4 C 0.59337(16) 0.59914(11) 0.28655(8) 0.0453(4) Uani 1 1 d . . . . .
C5 C 0.5916(2) 0.67414(13) 0.25193(10) 0.0598(5) Uani 1 1 d . . . . .
H5A H 0.5721 0.6548 0.2033 0.090 Uiso 1 1 calc R U . . .
H5B H 0.6707 0.7199 0.2668 0.090 Uiso 1 1 calc R U . . .
H5C H 0.5309 0.6968 0.2631 0.090 Uiso 1 1 calc R U . . .
C6 C 0.73420(15) 0.43436(12) 0.40546(7) 0.0450(4) Uani 1 1 d . . . . .
C7 C 0.70017(17) 0.39259(13) 0.45752(8) 0.0514(4) Uani 1 1 d . . . . .
C8 C 0.77282(19) 0.35031(14) 0.48889(9) 0.0615(5) Uani 1 1 d . . . . .
H8 H 0.7512 0.3208 0.5238 0.074 Uiso 1 1 calc R U . . .
C9 C 0.8753(2) 0.35024(16) 0.47058(10) 0.0667(6) Uani 1 1 d . . . . .
H9 H 0.9243 0.3217 0.4933 0.080 Uiso 1 1 calc R U . . .
C10 C 0.90722(18) 0.39123(15) 0.41951(10) 0.0617(5) Uani 1 1 d . . . . .
H10 H 0.9785 0.3909 0.4075 0.074 Uiso 1 1 calc R U . . .
C11 C 0.83698(16) 0.43320(13) 0.38510(8) 0.0501(4) Uani 1 1 d . . . . .
C12 C 0.58809(18) 0.39337(14) 0.47921(9) 0.0565(5) Uani 1 1 d . . . . .
H12 H 0.5609 0.4384 0.4588 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6116(3) 0.4173(2) 0.55550(11) 0.0860(8) Uani 1 1 d . . . . .
H13A H 0.6345 0.3727 0.5767 0.129 Uiso 1 1 calc R U . . .
H13B H 0.5385 0.4213 0.5667 0.129 Uiso 1 1 calc R U . . .
H13C H 0.6766 0.4733 0.5719 0.129 Uiso 1 1 calc R U . . .
C14 C 0.4874(2) 0.30597(16) 0.45183(11) 0.0701(6) Uani 1 1 d . . . . .
H14A H 0.4702 0.2939 0.4027 0.105 Uiso 1 1 calc R U . . .
H14B H 0.4151 0.3077 0.4651 0.105 Uiso 1 1 calc R U . . .
H14C H 0.5124 0.2603 0.4701 0.105 Uiso 1 1 calc R U . . .
C15 C 0.87254(17) 0.47722(14) 0.32803(9) 0.0558(5) Uani 1 1 d . . . . .
H15 H 0.7990 0.4839 0.3002 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9659(3) 0.56715(16) 0.35302(12) 0.0818(7) Uani 1 1 d . . . . .
H16A H 0.9339 0.6035 0.3788 0.123 Uiso 1 1 calc R U . . .
H16B H 0.9858 0.5930 0.3146 0.123 Uiso 1 1 calc R U . . .
H16C H 1.0384 0.5631 0.3818 0.123 Uiso 1 1 calc R U . . .
C17 C 0.9173(2) 0.42382(16) 0.28232(11) 0.0726(6) Uani 1 1 d . . . . .
H17A H 0.9948 0.4221 0.3066 0.109 Uiso 1 1 calc R U . . .
H17B H 0.9269 0.4502 0.2427 0.109 Uiso 1 1 calc R U . . .
H17C H 0.8591 0.3647 0.2682 0.109 Uiso 1 1 calc R U . . .
C18 C 0.47340(14) 0.50103(11) 0.18434(7) 0.0404(3) Uani 1 1 d . . . . .
C19 C 0.52239(15) 0.47123(11) 0.13492(8) 0.0435(4) Uani 1 1 d . . . . .
C20 C 0.45567(17) 0.45144(12) 0.06818(8) 0.0514(4) Uani 1 1 d . . . . .
H20 H 0.4868 0.4308 0.0340 0.062 Uiso 1 1 calc R U . . .
C21 C 0.34481(18) 0.46151(13) 0.05118(9) 0.0563(5) Uani 1 1 d . . . . .
H21 H 0.3007 0.4481 0.0055 0.068 Uiso 1 1 calc R U . . .
C22 C 0.29836(17) 0.49083(13) 0.10026(9) 0.0537(4) Uani 1 1 d . . . . .
H22 H 0.2224 0.4978 0.0879 0.064 Uiso 1 1 calc R U . . .
C23 C 0.36092(16) 0.51057(12) 0.16798(8) 0.0466(4) Uani 1 1 d . . . . .
C24 C 0.64647(16) 0.46414(12) 0.15364(8) 0.0486(4) Uani 1 1 d . . . . .
H24 H 0.6557 0.4450 0.1981 0.058 Uiso 1 1 calc R U . . .
C25 C 0.74470(18) 0.55188(14) 0.16313(10) 0.0616(5) Uani 1 1 d . . . . .
H25A H 0.7356 0.5746 0.1213 0.092 Uiso 1 1 calc R U . . .
H25B H 0.8235 0.5451 0.1751 0.092 Uiso 1 1 calc R U . . .
H25C H 0.7382 0.5923 0.1991 0.092 Uiso 1 1 calc R U . . .
C26 C 0.66495(18) 0.39681(14) 0.10434(9) 0.0573(5) Uani 1 1 d . . . . .
H26A H 0.5982 0.3418 0.0963 0.086 Uiso 1 1 calc R U . . .
H26B H 0.7406 0.3881 0.1233 0.086 Uiso 1 1 calc R U . . .
H26C H 0.6679 0.4174 0.0618 0.086 Uiso 1 1 calc R U . . .
C27 C 0.30322(18) 0.53834(15) 0.22088(10) 0.0592(5) Uani 1 1 d . . . . .
H27 H 0.3650 0.5582 0.2649 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2607(3) 0.6135(2) 0.20530(14) 0.0923(9) Uani 1 1 d . . . . .
H28A H 0.1973 0.5947 0.1633 0.138 Uiso 1 1 calc R U . . .
H28B H 0.3282 0.6620 0.2007 0.138 Uiso 1 1 calc R U . . .
H28C H 0.2291 0.6321 0.2419 0.138 Uiso 1 1 calc R U . . .
C29 C 0.1987(2) 0.46176(19) 0.22777(14) 0.0840(7) Uani 1 1 d . . . . .
H29A H 0.1630 0.4807 0.2622 0.126 Uiso 1 1 calc R U . . .
H29B H 0.2281 0.4154 0.2408 0.126 Uiso 1 1 calc R U . . .
H29C H 0.1379 0.4401 0.1847 0.126 Uiso 1 1 calc R U . . .
C30 C 0.49951(15) 0.18083(11) 0.29255(8) 0.0460(4) Uani 1 1 d . . . . .
C31 C 0.27925(18) 0.14995(15) 0.27129(11) 0.0649(5) Uani 1 1 d . . . . .
H31A H 0.2951 0.2121 0.2725 0.097 Uiso 1 1 calc R U . . .
H31B H 0.2194 0.1277 0.2963 0.097 Uiso 1 1 calc R U . . .
H31C H 0.2488 0.1193 0.2246 0.097 Uiso 1 1 calc R U . . .
C32 C 0.4001(2) 0.07886(14) 0.34495(11) 0.0660(5) Uani 1 1 d . . . . .
C33 C 0.2924(3) 0.01963(19) 0.36214(16) 0.0975(9) Uani 1 1 d . . . . .
H33A H 0.2529 0.0543 0.3836 0.146 Uiso 1 1 calc R U . . .
H33B H 0.3180 -0.0159 0.3930 0.146 Uiso 1 1 calc R U . . .
H33C H 0.2360 -0.0181 0.3210 0.146 Uiso 1 1 calc R U . . .
C34 C 0.5173(2) 0.08773(15) 0.36352(11) 0.0673(6) Uani 1 1 d . . . . .
C35 C 0.5820(3) 0.0441(2) 0.41038(16) 0.1062(10) Uani 1 1 d . . . . .
H35A H 0.6282 0.0178 0.3870 0.159 Uiso 1 1 calc R U . . .
H35B H 0.5234 -0.0009 0.4251 0.159 Uiso 1 1 calc R U . . .
H35C H 0.6364 0.0871 0.4495 0.159 Uiso 1 1 calc R U . . .
C36 C 0.70608(18) 0.17690(15) 0.33600(11) 0.0659(5) Uani 1 1 d . . . . .
H36A H 0.7267 0.1268 0.3203 0.099 Uiso 1 1 calc R U . . .
H36B H 0.7504 0.2011 0.3830 0.099 Uiso 1 1 calc R U . . .
H36C H 0.7275 0.2211 0.3084 0.099 Uiso 1 1 calc R U . . .
C37 C 0.42601(15) 0.21463(11) 0.14630(8) 0.0453(4) Uani 1 1 d . . . . .
C38 C 0.26409(18) 0.27890(14) 0.13858(10) 0.0603(5) Uani 1 1 d . . . . .
H38A H 0.1844 0.2418 0.1403 0.090 Uiso 1 1 calc R U . . .
H38B H 0.2557 0.3209 0.1095 0.090 Uiso 1 1 calc R U . . .
H38C H 0.3108 0.3099 0.1839 0.090 Uiso 1 1 calc R U . . .
C39 C 0.28567(19) 0.17596(13) 0.04734(9) 0.0594(5) Uani 1 1 d . . . . .
C40 C 0.1787(2) 0.17829(18) -0.00238(12) 0.0885(8) Uani 1 1 d . . . . .
H40A H 0.1096 0.1650 0.0172 0.133 Uiso 1 1 calc R U . . .
H40B H 0.1608 0.1353 -0.0430 0.133 Uiso 1 1 calc R U . . .
H40C H 0.1956 0.2362 -0.0140 0.133 Uiso 1 1 calc R U . . .
C41 C 0.3605(2) 0.13204(13) 0.04229(9) 0.0611(5) Uani 1 1 d . . . . .
C42 C 0.3566(3) 0.06636(16) -0.01417(10) 0.0828(8) Uani 1 1 d . . . . .
H42A H 0.3512 0.0116 0.0013 0.124 Uiso 1 1 calc R U . . .
H42B H 0.4297 0.0871 -0.0298 0.124 Uiso 1 1 calc R U . . .
H42C H 0.2863 0.0573 -0.0512 0.124 Uiso 1 1 calc R U . . .
C43 C 0.5476(2) 0.12480(16) 0.11713(12) 0.0715(6) Uani 1 1 d . . . . .
H43A H 0.5980 0.1424 0.0862 0.107 Uiso 1 1 calc R U . . .
H43B H 0.5171 0.0614 0.1112 0.107 Uiso 1 1 calc R U . . .
H43C H 0.5954 0.1493 0.1635 0.107 Uiso 1 1 calc R U . . .
C44 C 0.89279(14) 0.05629(11) 0.25975(7) 0.0407(3) Uani 1 1 d . . . . .
C45 C 0.97697(15) 0.11271(11) 0.31634(8) 0.0436(4) Uani 1 1 d . . . . .
H45 H 0.9973 0.0899 0.3556 0.052 Uiso 1 1 calc R U . . .
C46 C 1.03228(15) 0.20094(12) 0.31762(8) 0.0473(4) Uani 1 1 d . . . . .
C47 C 1.00327(16) 0.23477(12) 0.26097(9) 0.0490(4) Uani 1 1 d . . . . .
H47 H 1.0426 0.2943 0.2609 0.059 Uiso 1 1 calc R U . . .
C48 C 0.91696(16) 0.18267(12) 0.20386(8) 0.0471(4) Uani 1 1 d . . . . .
C49 C 0.86268(15) 0.09561(11) 0.20464(8) 0.0435(4) Uani 1 1 d . . . . .
H49 H 0.8022 0.0607 0.1661 0.052 Uiso 1 1 calc R U . . .
C50 C 1.1232(2) 0.25895(14) 0.38013(10) 0.0662(6) Uani 1 1 d . . . . .
H50A H 1.0811 0.2751 0.4122 0.099 Uiso 1 1 calc R U . . .
H50B H 1.1730 0.3114 0.3680 0.099 Uiso 1 1 calc R U . . .
H50C H 1.1742 0.2279 0.4006 0.099 Uiso 1 1 calc R U . . .
C51 C 0.8855(2) 0.22113(14) 0.14242(10) 0.0629(5) Uani 1 1 d . . . . .
H51A H 0.8422 0.1744 0.1035 0.094 Uiso 1 1 calc R U . . .
H51B H 0.9593 0.2587 0.1338 0.094 Uiso 1 1 calc R U . . .
H51C H 0.8347 0.2552 0.1501 0.094 Uiso 1 1 calc R U . . .
C52 C 0.93646(15) -0.08398(11) 0.21761(8) 0.0449(4) Uani 1 1 d . . . . .
C53 C 0.99474(15) -0.04123(12) 0.17285(8) 0.0464(4) Uani 1 1 d . . . . .
H53 H 0.9853 0.0121 0.1649 0.056 Uiso 1 1 calc R U . . .
C54 C 1.06571(16) -0.07213(13) 0.13934(9) 0.0528(4) Uani 1 1 d . . . . .
C55 C 1.08221(17) -0.14856(14) 0.15175(11) 0.0630(5) Uani 1 1 d . . . . .
H55 H 1.1298 -0.1711 0.1291 0.076 Uiso 1 1 calc R U . . .
C56 C 1.02948(19) -0.19269(14) 0.19725(13) 0.0660(6) Uani 1 1 d . . . . .
C57 C 0.95677(17) -0.16094(13) 0.22780(11) 0.0573(5) Uani 1 1 d . . . . .
H57 H 0.9186 -0.1931 0.2573 0.069 Uiso 1 1 calc R U . . .
C58 C 1.1251(2) -0.02211(17) 0.09145(11) 0.0712(6) Uani 1 1 d . . . . .
H58A H 1.2041 0.0192 0.1162 0.107 Uiso 1 1 calc R U . . .
H58B H 1.0751 0.0093 0.0705 0.107 Uiso 1 1 calc R U . . .
H58C H 1.1345 -0.0625 0.0566 0.107 Uiso 1 1 calc R U . . .
C59 C 1.0542(3) -0.27328(18) 0.2145(2) 0.1060(11) Uani 1 1 d . . . . .
H59A H 1.0234 -0.3187 0.1743 0.159 Uiso 1 1 calc R U . . .
H59B H 1.0142 -0.2937 0.2492 0.159 Uiso 1 1 calc R U . . .
H59C H 1.1409 -0.2596 0.2312 0.159 Uiso 1 1 calc R U . . .
C60 C 0.84871(16) -0.07777(12) 0.32757(8) 0.0483(4) Uani 1 1 d . . . . .
C61 C 0.95556(19) -0.07573(13) 0.37104(9) 0.0581(5) Uani 1 1 d . . . . .
H61 H 1.0278 -0.0565 0.3571 0.070 Uiso 1 1 calc R U . . .
C62 C 0.9612(2) -0.10063(14) 0.43397(10) 0.0671(6) Uani 1 1 d . . . . .
C63 C 0.8572(3) -0.12734(14) 0.45471(10) 0.0710(6) Uani 1 1 d . . . . .
H63 H 0.8596 -0.1443 0.4973 0.085 Uiso 1 1 calc R U . . .
C64 C 0.7492(2) -0.12996(13) 0.41463(10) 0.0654(6) Uani 1 1 d . . . . .
C65 C 0.74642(19) -0.10575(12) 0.35176(9) 0.0528(4) Uani 1 1 d . . . . .
H65 H 0.6717 -0.1084 0.3243 0.063 Uiso 1 1 calc R U . . .
C66 C 1.0793(3) -0.09909(18) 0.47771(12) 0.0913(9) Uani 1 1 d . . . . .
H66A H 1.0865 -0.1565 0.4695 0.137 Uiso 1 1 calc R U . . .
H66B H 1.0816 -0.0836 0.5251 0.137 Uiso 1 1 calc R U . . .
H66C H 1.1460 -0.0562 0.4668 0.137 Uiso 1 1 calc R U . . .
C67 C 0.6346(3) -0.16072(17) 0.43716(14) 0.0874(8) Uani 1 1 d . . . . .
H67A H 0.6349 -0.1160 0.4723 0.131 Uiso 1 1 calc R U . . .
H67B H 0.6292 -0.2141 0.4549 0.131 Uiso 1 1 calc R U . . .
H67C H 0.5655 -0.1720 0.3989 0.131 Uiso 1 1 calc R U . . .
C68 C 0.70803(15) -0.09249(11) 0.20542(8) 0.0441(4) Uani 1 1 d . . . . .
C69 C 0.61982(16) -0.05702(12) 0.21312(9) 0.0508(4) Uani 1 1 d . . . . .
H69 H 0.6437 -0.0036 0.2433 0.061 Uiso 1 1 calc R U . . .
C70 C 0.49885(17) -0.09550(14) 0.17903(10) 0.0580(5) Uani 1 1 d . . . . .
C71 C 0.46470(17) -0.17203(14) 0.13293(9) 0.0601(5) Uani 1 1 d . . . . .
H71 H 0.3830 -0.1991 0.1088 0.072 Uiso 1 1 calc R U . . .
C72 C 0.54802(18) -0.20897(12) 0.12190(8) 0.0555(5) Uani 1 1 d . . . . .
C73 C 0.66807(16) -0.16913(12) 0.15826(8) 0.0483(4) Uani 1 1 d . . . . .
H73 H 0.7247 -0.1953 0.1505 0.058 Uiso 1 1 calc R U . . .
C74 C 0.4071(2) -0.05664(18) 0.19298(14) 0.0836(7) Uani 1 1 d . . . . .
H74A H 0.3545 -0.0557 0.1504 0.125 Uiso 1 1 calc R U . . .
H74B H 0.4482 0.0026 0.2183 0.125 Uiso 1 1 calc R U . . .
H74C H 0.3590 -0.0917 0.2193 0.125 Uiso 1 1 calc R U . . .
C75 C 0.5116(2) -0.29162(15) 0.07082(10) 0.0752(7) Uani 1 1 d . . . . .
H75A H 0.5385 -0.3347 0.0923 0.113 Uiso 1 1 calc R U . . .
H75B H 0.5488 -0.2791 0.0336 0.113 Uiso 1 1 calc R U . . .
H75C H 0.4241 -0.3145 0.0536 0.113 Uiso 1 1 calc R U . . .
B1 B 0.84581(17) -0.04903(13) 0.25309(9) 0.0432(4) Uani 1 1 d . . . . .
C76 C 0.9842(4) 0.4693(4) 0.0032(3) 0.0829(15) Uani 0.5 1 d D U P A -1
C77 C 0.9505(7) 0.5203(5) 0.0477(4) 0.082(2) Uani 0.5 1 d D U P A -1
H77 H 0.9084 0.4944 0.0783 0.099 Uiso 0.5 1 calc R U P A -1
C78 C 0.9770(5) 0.6067(5) 0.0479(3) 0.0932(16) Uani 0.5 1 d D U P A -1
H78 H 0.9559 0.6409 0.0798 0.112 Uiso 0.5 1 calc R U P A -1
C79 C 1.0335(15) 0.6443(8) 0.0029(7) 0.100(3) Uani 0.5 1 d D U P A -1
H79 H 1.0486 0.7040 0.0015 0.120 Uiso 0.5 1 calc R U P A -1
C80 C 1.0686(6) 0.5944(5) -0.0409(3) 0.0987(19) Uani 0.5 1 d D U P A -1
H80 H 1.1122 0.6210 -0.0707 0.118 Uiso 0.5 1 calc R U P A -1
C81 C 1.0423(9) 0.5090(6) -0.0422(5) 0.083(2) Uani 0.5 1 d D U P A -1
H81 H 1.0636 0.4754 -0.0744 0.099 Uiso 0.5 1 calc R U P A -1
C82 C 0.9523(16) 0.3741(8) 0.0002(8) 0.125(5) Uani 0.5 1 d D U P A -1
H82A H 0.9569 0.3613 0.0456 0.188 Uiso 0.5 1 calc R U P A -1
H82B H 1.0086 0.3541 -0.0190 0.188 Uiso 0.5 1 calc R U P A -1
H82C H 0.8705 0.3444 -0.0279 0.188 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al2 Al1 H 116.6(8) . . ?
N1 Al1 H 109.2(8) . . ?
N1 Al1 Al2 111.10(6) . . ?
N1 Al1 N2 93.98(7) . . ?
N2 Al1 H 104.8(8) . . ?
N2 Al1 Al2 118.66(5) . . ?
Al1 Al2 HA 115.3(7) . . ?
C30 Al2 Al1 111.33(5) . . ?
C30 Al2 HA 104.9(7) . . ?
C30 Al2 C37 100.14(8) . . ?
C37 Al2 Al1 121.31(6) . . ?
C37 Al2 HA 101.6(7) . . ?
C2 N1 Al1 120.95(12) . . ?
C2 N1 C6 117.78(14) . . ?
C6 N1 Al1 121.23(11) . . ?
C4 N2 Al1 122.18(11) . . ?
C4 N2 C18 119.16(14) . . ?
C18 N2 Al1 117.83(11) . . ?
C30 N3 C31 123.38(17) . . ?
C30 N3 C32 111.63(17) . . ?
C32 N3 C31 124.97(18) . . ?
C30 N4 C34 111.36(17) . . ?
C30 N4 C36 124.60(17) . . ?
C34 N4 C36 124.04(18) . . ?
C37 N5 C38 125.16(15) . . ?
C37 N5 C39 110.71(17) . . ?
C39 N5 C38 124.08(17) . . ?
C37 N6 C41 111.55(18) . . ?
C37 N6 C43 124.97(16) . . ?
C41 N6 C43 123.48(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.62(17) . . ?
N1 C2 C3 123.16(15) . . ?
C3 C2 C1 117.23(17) . . ?
C2 C3 H3 114.9(12) . . ?
C2 C3 C4 127.10(17) . . ?
C4 C3 H3 117.6(12) . . ?
N2 C4 C3 122.32(17) . . ?
N2 C4 C5 121.43(15) . . ?
C3 C4 C5 116.23(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.16(16) . . ?
C11 C6 N1 118.14(16) . . ?
C11 C6 C7 121.70(17) . . ?
C6 C7 C12 121.62(17) . . ?
C8 C7 C6 117.59(18) . . ?
C8 C7 C12 120.79(18) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 121.61(17) . . ?
C10 C11 C6 117.84(18) . . ?
C10 C11 C15 120.54(17) . . ?
C7 C12 H12 107.6 . . ?
C7 C12 C13 112.61(18) . . ?
C7 C12 C14 110.15(17) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 110.93(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.4 . . ?
C16 C15 C11 112.38(16) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 109.36(18) . . ?
C17 C15 C11 112.66(19) . . ?
C17 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.40(14) . . ?
C23 C18 N2 119.88(14) . . ?
C23 C18 C19 121.64(15) . . ?
C18 C19 C24 120.69(14) . . ?
C20 C19 C18 118.10(16) . . ?
C20 C19 C24 121.17(16) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.88(17) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.18(16) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.21(18) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 117.98(17) . . ?
C18 C23 C27 122.60(15) . . ?
C22 C23 C27 119.39(17) . . ?
C19 C24 H24 106.9 . . ?
C19 C24 C25 111.47(16) . . ?
C19 C24 C26 113.80(15) . . ?
C25 C24 H24 106.9 . . ?
C25 C24 C26 110.32(15) . . ?
C26 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 111.89(19) . . ?
C23 C27 C29 110.59(19) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 110.2(2) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 Al2 127.47(14) . . ?
N4 C30 Al2 128.59(14) . . ?
N4 C30 N3 103.81(16) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 122.3(2) . . ?
C34 C32 N3 106.52(19) . . ?
C34 C32 C33 131.2(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 122.3(2) . . ?
C32 C34 N4 106.66(19) . . ?
C32 C34 C35 131.0(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 Al2 129.79(13) . . ?
N5 C37 N6 104.29(15) . . ?
N6 C37 Al2 125.63(13) . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 121.9(2) . . ?
C41 C39 N5 107.03(17) . . ?
C41 C39 C40 131.1(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 C42 123.7(2) . . ?
C39 C41 N6 106.41(17) . . ?
C39 C41 C42 129.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 115.24(15) . . ?
C45 C44 B1 123.04(15) . . ?
C49 C44 B1 121.20(14) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 C44 122.91(16) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C50 120.70(17) . . ?
C47 C46 C45 119.06(16) . . ?
C47 C46 C50 120.24(17) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.80(17) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C51 120.03(17) . . ?
C49 C48 C47 118.59(16) . . ?
C49 C48 C51 121.38(16) . . ?
C44 C49 H49 118.4 . . ?
C48 C49 C44 123.28(15) . . ?
C48 C49 H49 118.4 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 B1 122.91(16) . . ?
C57 C52 C53 114.68(17) . . ?
C57 C52 B1 122.35(16) . . ?
C52 C53 H53 118.0 . . ?
C54 C53 C52 123.91(18) . . ?
C54 C53 H53 118.0 . . ?
C53 C54 C58 120.57(19) . . ?
C55 C54 C53 118.46(18) . . ?
C55 C54 C58 120.97(19) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.29(19) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C59 120.4(2) . . ?
C57 C56 C55 119.2(2) . . ?
C57 C56 C59 120.4(2) . . ?
C52 C57 H57 118.3 . . ?
C56 C57 C52 123.4(2) . . ?
C56 C57 H57 118.3 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 B1 121.81(17) . . ?
C65 C60 C61 115.10(17) . . ?
C65 C60 B1 123.10(16) . . ?
C60 C61 H61 118.3 . . ?
C62 C61 C60 123.4(2) . . ?
C62 C61 H61 118.3 . . ?
C61 C62 C66 120.7(2) . . ?
C63 C62 C61 118.5(2) . . ?
C63 C62 C66 120.9(2) . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.03(18) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C65 119.1(2) . . ?
C63 C64 C67 120.9(2) . . ?
C65 C64 C67 120.0(2) . . ?
C60 C65 C64 122.9(2) . . ?
C60 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 B1 121.03(15) . . ?
C73 C68 C69 115.26(16) . . ?
C73 C68 B1 123.57(17) . . ?
C68 C69 H69 118.1 . . ?
C70 C69 C68 123.83(18) . . ?
C70 C69 H69 118.1 . . ?
C69 C70 C74 121.06(19) . . ?
C71 C70 C69 118.1(2) . . ?
C71 C70 C74 120.86(18) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.79(18) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 119.25(18) . . ?
C71 C72 C75 121.01(19) . . ?
C73 C72 C75 119.7(2) . . ?
C68 C73 C72 122.77(19) . . ?
C68 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C44 B1 C52 106.71(14) . . ?
C44 B1 C60 111.40(14) . . ?
C44 B1 C68 110.62(15) . . ?
C52 B1 C60 110.14(15) . . ?
C68 B1 C52 109.33(13) . . ?
C68 B1 C60 108.62(14) . . ?
C77 C76 C82 121.9(7) . . ?
C81 C76 C77 117.8(6) . . ?
C81 C76 C82 120.1(7) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 120.9(6) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.4(7) . . ?
C79 C78 H78 119.8 . . ?
C78 C79 H79 120.5 . . ?
C78 C79 C80 119.0(8) . . ?
C80 C79 H79 120.5 . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.3(7) . . ?
C81 C80 H80 119.4 . . ?
C76 C81 H81 119.8 . . ?
C80 C81 C76 120.4(7) . . ?
C80 C81 H81 119.8 . . ?
C76 C82 H82A 109.5 . . ?
C76 C82 H82B 109.5 . . ?
C76 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 H 1.54(2) . ?
Al1 Al2 2.6194(10) . ?
Al1 N1 1.9147(16) . ?
Al1 N2 1.9330(15) . ?
Al2 HA 1.52(2) . ?
Al2 C30 2.035(2) . ?
Al2 C37 2.0534(19) . ?
N1 C2 1.339(2) . ?
N1 C6 1.444(2) . ?
N2 C4 1.333(2) . ?
N2 C18 1.4462(19) . ?
N3 C30 1.360(2) . ?
N3 C31 1.468(3) . ?
N3 C32 1.379(3) . ?
N4 C30 1.357(2) . ?
N4 C34 1.384(3) . ?
N4 C36 1.470(3) . ?
N5 C37 1.351(2) . ?
N5 C38 1.457(3) . ?
N5 C39 1.393(2) . ?
N6 C37 1.357(2) . ?
N6 C41 1.381(3) . ?
N6 C43 1.471(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.514(2) . ?
C2 C3 1.382(3) . ?
C3 H3 0.93(2) . ?
C3 C4 1.407(2) . ?
C4 C5 1.499(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(2) . ?
C6 C11 1.402(2) . ?
C7 C8 1.389(3) . ?
C7 C12 1.521(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 C15 1.520(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.532(3) . ?
C12 C14 1.528(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.517(3) . ?
C15 C17 1.519(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.405(2) . ?
C18 C23 1.398(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.519(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 C27 1.522(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(3) . ?
C24 C26 1.531(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.526(3) . ?
C27 C29 1.530(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.503(3) . ?
C32 C34 1.349(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.503(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.493(3) . ?
C39 C41 1.341(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.492(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.401(2) . ?
C44 C49 1.410(2) . ?
C44 B1 1.634(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(3) . ?
C46 C47 1.379(3) . ?
C46 C50 1.515(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(2) . ?
C48 C49 1.386(3) . ?
C48 C51 1.513(2) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.399(2) . ?
C52 C57 1.397(3) . ?
C52 B1 1.651(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(3) . ?
C54 C55 1.380(3) . ?
C54 C58 1.512(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(3) . ?
C56 C57 1.380(3) . ?
C56 C59 1.515(3) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.404(3) . ?
C60 C65 1.398(3) . ?
C60 B1 1.658(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.403(3) . ?
C62 C63 1.374(4) . ?
C62 C66 1.518(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.383(3) . ?
C64 C65 1.399(3) . ?
C64 C67 1.512(3) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.399(3) . ?
C68 C73 1.397(2) . ?
C68 B1 1.642(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(2) . ?
C70 C71 1.391(3) . ?
C70 C74 1.509(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(3) . ?
C72 C73 1.400(3) . ?
C72 C75 1.518(3) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.390(8) . ?
C76 C81 1.389(8) . ?
C76 C82 1.489(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.361(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.360(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.381(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.342(8) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C2 C1 159.97(14) . . . . ?
Al1 N1 C2 C3 -20.2(2) . . . . ?
Al1 N1 C6 C7 -82.66(17) . . . . ?
Al1 N1 C6 C11 97.30(17) . . . . ?
Al1 N2 C4 C3 9.8(2) . . . . ?
Al1 N2 C4 C5 -171.88(14) . . . . ?
Al1 N2 C18 C19 -82.19(17) . . . . ?
Al1 N2 C18 C23 94.52(17) . . . . ?
N1 C2 C3 C4 -8.7(3) . . . . ?
N1 C6 C7 C8 -179.51(16) . . . . ?
N1 C6 C7 C12 0.4(3) . . . . ?
N1 C6 C11 C10 178.21(16) . . . . ?
N1 C6 C11 C15 -0.9(2) . . . . ?
N2 C18 C19 C20 176.93(15) . . . . ?
N2 C18 C19 C24 -5.3(2) . . . . ?
N2 C18 C23 C22 -177.63(16) . . . . ?
N2 C18 C23 C27 0.2(3) . . . . ?
N3 C32 C34 N4 -0.8(2) . . . . ?
N3 C32 C34 C35 178.6(3) . . . . ?
N5 C39 C41 N6 -1.2(2) . . . . ?
N5 C39 C41 C42 176.7(2) . . . . ?
C1 C2 C3 C4 171.10(19) . . . . ?
C2 N1 C6 C7 95.33(19) . . . . ?
C2 N1 C6 C11 -84.71(19) . . . . ?
C2 C3 C4 N2 14.5(3) . . . . ?
C2 C3 C4 C5 -163.96(19) . . . . ?
C4 N2 C18 C19 108.01(18) . . . . ?
C4 N2 C18 C23 -75.3(2) . . . . ?
C6 N1 C2 C1 -18.0(2) . . . . ?
C6 N1 C2 C3 161.77(17) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C6 C7 C12 C13 -132.1(2) . . . . ?
C6 C7 C12 C14 103.5(2) . . . . ?
C6 C11 C15 C16 96.9(2) . . . . ?
C6 C11 C15 C17 -138.99(18) . . . . ?
C7 C6 C11 C10 -1.8(3) . . . . ?
C7 C6 C11 C15 179.01(16) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C7 C12 C13 47.8(3) . . . . ?
C8 C7 C12 C14 -76.6(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C6 1.7(3) . . . . ?
C9 C10 C11 C15 -179.15(19) . . . . ?
C10 C11 C15 C16 -82.2(2) . . . . ?
C10 C11 C15 C17 41.9(2) . . . . ?
C11 C6 C7 C8 0.5(3) . . . . ?
C11 C6 C7 C12 -179.56(17) . . . . ?
C12 C7 C8 C9 -178.9(2) . . . . ?
C18 N2 C4 C3 179.11(16) . . . . ?
C18 N2 C4 C5 -2.5(2) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C18 C19 C24 C25 -80.0(2) . . . . ?
C18 C19 C24 C26 154.41(16) . . . . ?
C18 C23 C27 C28 129.3(2) . . . . ?
C18 C23 C27 C29 -107.4(2) . . . . ?
C19 C18 C23 C22 -1.0(3) . . . . ?
C19 C18 C23 C27 176.82(17) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C19 C24 C25 97.6(2) . . . . ?
C20 C19 C24 C26 -27.9(2) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C18 1.1(3) . . . . ?
C21 C22 C23 C27 -176.85(19) . . . . ?
C22 C23 C27 C28 -52.8(3) . . . . ?
C22 C23 C27 C29 70.4(2) . . . . ?
C23 C18 C19 C20 0.3(3) . . . . ?
C23 C18 C19 C24 178.02(16) . . . . ?
C24 C19 C20 C21 -177.26(18) . . . . ?
C30 N3 C32 C33 -178.2(2) . . . . ?
C30 N3 C32 C34 0.3(2) . . . . ?
C30 N4 C34 C32 1.0(2) . . . . ?
C30 N4 C34 C35 -178.5(2) . . . . ?
C31 N3 C30 Al2 2.5(2) . . . . ?
C31 N3 C30 N4 178.59(16) . . . . ?
C31 N3 C32 C33 3.6(3) . . . . ?
C31 N3 C32 C34 -177.96(19) . . . . ?
C32 N3 C30 Al2 -175.84(14) . . . . ?
C32 N3 C30 N4 0.3(2) . . . . ?
C33 C32 C34 N4 177.5(3) . . . . ?
C33 C32 C34 C35 -3.1(5) . . . . ?
C34 N4 C30 Al2 175.28(14) . . . . ?
C34 N4 C30 N3 -0.8(2) . . . . ?
C36 N4 C30 Al2 -5.2(3) . . . . ?
C36 N4 C30 N3 178.76(17) . . . . ?
C36 N4 C34 C32 -178.53(19) . . . . ?
C36 N4 C34 C35 2.0(3) . . . . ?
C37 N5 C39 C40 -177.84(19) . . . . ?
C37 N5 C39 C41 1.4(2) . . . . ?
C37 N6 C41 C39 0.6(2) . . . . ?
C37 N6 C41 C42 -177.40(19) . . . . ?
C38 N5 C37 Al2 -9.4(3) . . . . ?
C38 N5 C37 N6 176.56(17) . . . . ?
C38 N5 C39 C40 4.6(3) . . . . ?
C38 N5 C39 C41 -176.17(18) . . . . ?
C39 N5 C37 Al2 173.07(14) . . . . ?
C39 N5 C37 N6 -0.9(2) . . . . ?
C40 C39 C41 N6 177.9(2) . . . . ?
C40 C39 C41 C42 -4.2(4) . . . . ?
C41 N6 C37 Al2 -174.14(13) . . . . ?
C41 N6 C37 N5 0.2(2) . . . . ?
C43 N6 C37 Al2 4.6(3) . . . . ?
C43 N6 C37 N5 178.91(18) . . . . ?
C43 N6 C41 C39 -178.10(19) . . . . ?
C43 N6 C41 C42 3.9(3) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C44 C45 C46 C50 -179.72(17) . . . . ?
C45 C44 C49 C48 4.0(2) . . . . ?
C45 C44 B1 C52 -90.59(18) . . . . ?
C45 C44 B1 C60 29.7(2) . . . . ?
C45 C44 B1 C68 150.58(15) . . . . ?
C45 C46 C47 C48 2.2(3) . . . . ?
C46 C47 C48 C49 -1.4(3) . . . . ?
C46 C47 C48 C51 179.44(18) . . . . ?
C47 C48 C49 C44 -1.9(3) . . . . ?
C49 C44 C45 C46 -3.1(2) . . . . ?
C49 C44 B1 C52 80.74(18) . . . . ?
C49 C44 B1 C60 -159.01(15) . . . . ?
C49 C44 B1 C68 -38.1(2) . . . . ?
C50 C46 C47 C48 -177.93(18) . . . . ?
C51 C48 C49 C44 177.29(17) . . . . ?
C52 C53 C54 C55 -1.4(3) . . . . ?
C52 C53 C54 C58 179.66(17) . . . . ?
C53 C52 C57 C56 0.8(3) . . . . ?
C53 C52 B1 C44 -29.5(2) . . . . ?
C53 C52 B1 C60 -150.51(15) . . . . ?
C53 C52 B1 C68 90.22(19) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C54 C55 C56 C57 2.5(3) . . . . ?
C54 C55 C56 C59 -175.9(2) . . . . ?
C55 C56 C57 C52 -2.7(3) . . . . ?
C57 C52 C53 C54 1.3(2) . . . . ?
C57 C52 B1 C44 153.42(16) . . . . ?
C57 C52 B1 C60 32.4(2) . . . . ?
C57 C52 B1 C68 -86.9(2) . . . . ?
C58 C54 C55 C56 178.35(19) . . . . ?
C59 C56 C57 C52 175.7(2) . . . . ?
C60 C61 C62 C63 -0.9(3) . . . . ?
C60 C61 C62 C66 178.4(2) . . . . ?
C61 C60 C65 C64 0.1(3) . . . . ?
C61 C60 B1 C44 -79.1(2) . . . . ?
C61 C60 B1 C52 39.1(2) . . . . ?
C61 C60 B1 C68 158.78(17) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C62 C63 C64 C67 179.0(2) . . . . ?
C63 C64 C65 C60 -0.8(3) . . . . ?
C65 C60 C61 C62 0.8(3) . . . . ?
C65 C60 B1 C44 101.0(2) . . . . ?
C65 C60 B1 C52 -140.80(17) . . . . ?
C65 C60 B1 C68 -21.1(2) . . . . ?
C66 C62 C63 C64 -179.1(2) . . . . ?
C67 C64 C65 C60 -179.2(2) . . . . ?
C68 C69 C70 C71 -2.4(3) . . . . ?
C68 C69 C70 C74 176.1(2) . . . . ?
C69 C68 C73 C72 -1.1(3) . . . . ?
C69 C68 B1 C44 -44.9(2) . . . . ?
C69 C68 B1 C52 -162.13(15) . . . . ?
C69 C68 B1 C60 77.7(2) . . . . ?
C69 C70 C71 C72 0.6(3) . . . . ?
C70 C71 C72 C73 0.7(3) . . . . ?
C70 C71 C72 C75 -178.96(19) . . . . ?
C71 C72 C73 C68 -0.4(3) . . . . ?
C73 C68 C69 C70 2.5(3) . . . . ?
C73 C68 B1 C44 139.52(16) . . . . ?
C73 C68 B1 C52 22.3(2) . . . . ?
C73 C68 B1 C60 -97.92(19) . . . . ?
C74 C70 C71 C72 -177.8(2) . . . . ?
C75 C72 C73 C68 179.22(17) . . . . ?
B1 C44 C45 C46 168.74(16) . . . . ?
B1 C44 C49 C48 -168.00(16) . . . . ?
B1 C52 C53 C54 -176.02(15) . . . . ?
B1 C52 C57 C56 178.14(18) . . . . ?
B1 C60 C61 C62 -179.14(19) . . . . ?
B1 C60 C65 C64 180.00(17) . . . . ?
B1 C68 C69 C70 -173.38(17) . . . . ?
B1 C68 C73 C72 174.70(16) . . . . ?
C76 C77 C78 C79 2.3(13) . . . . ?
C77 C76 C81 C80 2.5(14) . . . . ?
C77 C78 C79 C80 -3.0(19) . . . . ?
C78 C79 C80 C81 4(2) . . . . ?
C79 C80 C81 C76 -3.4(16) . . . . ?
C81 C76 C77 C78 -2.0(13) . . . . ?
C82 C76 C77 C78 -177.7(10) . . . . ?
C82 C76 C81 C80 178.3(10) . . . . ?
